MMsINC Database Search


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MMsINC code: MMs02983802

Type: Neutral
Formula: C₂₂H₂₃N₅OS

SMILES:

S=C(N(Cc1ccccc1)Cc1cccnc1)NCC(=O)NCc1cccnc1

InChI:

InChI=1/C22H23N5OS/c28-21(25-14-19-8-4-10-23-12-19)15-26-22(29)27(16-18-6-2-1-3-7-18)17-20-9-5-11-24-13-20/h1-13H,14-17H2,(H,25,28)(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9375 kcal/mol

Physical Properties
Molecular Weight: 405.526 g/mol	logS: -3.91191	SlogP: 3.4689	Reactive groups: 0

Topological Properties
Globularity: 0.0444565	Sterimol/B1: 2.51871	Sterimol/B2: 3.66502	Sterimol/B3: 4.14302
Sterimol/B4: 11.5307	Sterimol/L: 18.1468

Surface and Volume Properties
Accessible surface: 696.324	Positive charged surface: 448.933	Negative charged surface: 247.391	Volume: 396.125
Hydrophobic surface: 552.841	Hydrophilic surface: 143.483

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.